(2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide

C16H21NO3S2 — CID 124844840

IUPAC(2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
SMILESCSc1cccc(N(C)C(=O)[C@H]2CC23CCS(=O)(=O)CC3)c1
InChIInChI=1S/C16H21NO3S2/c1-17(12-4-3-5-13(10-12)21-2)15(18)14-11-16(14)6-8-22(19,20)9-7-16/h3-5,10,14H,6-9,11H2,1-2H3/t14-/m1/s1
InChIKeyGYBHBKKZBDEDRZ-CQSZACIVSA-N
MW339.48 g/mol
LogP2.59
Rot. Bonds3

About (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide

(2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide (PubChem CID 124844840) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
PubChem CID124844840
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name(2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
SMILESCSc1cccc(N(C)C(=O)[C@H]2CC23CCS(=O)(=O)CC3)c1
InChIInChI=1S/C16H21NO3S2/c1-17(12-4-3-5-13(10-12)21-2)15(18)14-11-16(14)6-8-22(19,20)9-7-16/h3-5,10,14H,6-9,11H2,1-2H3/t14-/m1/s1
InChIKeyGYBHBKKZBDEDRZ-CQSZACIVSA-N
XLogP2.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-N-(2,2-dimethylpropyl)-6,6-dioxo-N-phenyl-6lambda6-thiaspiro[2.5]octane-2-carboxamide
CID 100642346
N-methyl-N-(2-methylsulfonylphenyl)-2-[(1S,2R)-2-phenylcyclopropyl]acetamide
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CID 134841166
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3-(benzenesulfonyl)-N,2-dimethyl-N-phenylpropanamide
CID 164668199
N-[3-(difluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 120126792
6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 172887809
2',4-Dimethyl-1-oxo-2'-prop-1-en-2-ylspiro[1lambda4,4-benzothiazine-2,1'-cyclopropane]-3-one
CID 15214536
(4-Cyclobutylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 25119194
1,2-dimethyl-N-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide (CID 124844840) is (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide is CSc1cccc(N(C)C(=O)[C@H]2CC23CCS(=O)(=O)CC3)c1.
What is the InChIKey of (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
The InChIKey is GYBHBKKZBDEDRZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-17(12-4-3-5-13(10-12)21-2)15(18)14-11-16(14)6-8-22(19,20)9-7-16/h3-5,10,14H,6-9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide?
(2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide has a molecular weight of 339.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-(3-methylsulfanylphenyl)-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 124844840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).